Molecule card · MolClass #28602
856610
856610: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 856610Antifungal Pump Inhibitors · compound_name856610Mitochondrial Fusion · compound_name
- MolClass ID
- 28602
- InChIKey
- FBXWDYDNTNRGBD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3c1ncnc(N)c1sc3(n2)
- Standard InChI
- InChI=1S/C10H8N4S/c1-5-2-3-6-7-8(15-10(6)14-5)9(11)13-4-12-7/h2-4H,1H3,(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc2c(sc3ncccc32)c1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.994
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 856610
Mitochondrial Fusion
Dataset #19 · 856610